[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate

C22H14N2O4S — CID 145123381

IUPAC[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(O)cc2)c2sc(-c3ccc(C#N)cc3)nc12
InChIInChI=1S/C22H14N2O4S/c1-27-17-10-11-18(28-22(26)15-6-8-16(25)9-7-15)20-19(17)24-21(29-20)14-4-2-13(12-23)3-5-14/h2-11,25H,1H3
InChIKeyZCGAIHPKSRDFFR-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.77
Rot. Bonds4

About [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate

[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate (PubChem CID 145123381) has the molecular formula C22H14N2O4S and a molecular weight of 402.43 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
PubChem CID145123381
Molecular FormulaC22H14N2O4S
Molecular Weight402.43 g/mol
Exact Mass402.07
IUPAC Name[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate
SMILESCOc1ccc(OC(=O)c2ccc(O)cc2)c2sc(-c3ccc(C#N)cc3)nc12
InChIInChI=1S/C22H14N2O4S/c1-27-17-10-11-18(28-22(26)15-6-8-16(25)9-7-15)20-19(17)24-21(29-20)14-4-2-13(12-23)3-5-14/h2-11,25H,1H3
InChIKeyZCGAIHPKSRDFFR-UHFFFAOYSA-N
XLogP4.77
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;[2-(4-cyanophenyl)-7-[4-(2-methoxy-3-prop-2-enoyloxypropoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(5-oxo-2-prop-2-enoyloxyhept-6-enoxy)benzoate
CID 145123540
[2-(4-cyanophenyl)-4-[4-[2-methoxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoyl]oxy-1,3-benzothiazol-7-yl] 4-propoxybenzoate;prop-2-enal
CID 142383938
[1-[2-(4-hydroxybenzoyl)oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 118029965
methyl 4-(4,7-diamino-1,3-benzothiazol-2-yl)benzoate
CID 174276422
(4-cyanophenyl)methyl 4-hydroxybenzoate
CID 2465166
(4-cyano-2-methoxyphenyl) 2-(4-methylphenyl)-1,3-thiazole-4-carboxylate
CID 27674976
[2-(4-cyanophenyl)-7-[4-(prop-2-enoyloxymethoxycarbonyloxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxycarbonyloxy)benzoate;[2-(4-cyanophenyl)-7-[4-[4-(prop-2-enoyloxymethoxy)phenyl]pent-4-enyl]-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate;methane;[2-(5-methoxy-2,3-dihydro-1-benzofuran-2-yl)-7-[4-(prop-2-enoyloxymethoxy)benzoyl]oxy-1,3-benzothiazol-4-yl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 158098930
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
(4-cyanophenyl)methyl 3-bromo-4-methoxybenzoate
CID 8875657
(2,4-dimethoxy-1,3-benzothiazol-7-yl) acetate
CID 67657854
(4-cyano-2-methoxyphenyl) 3,5-dimethylbenzoate
CID 2715594

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate?
The IUPAC name of [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate (CID 145123381) is [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate.
What is the SMILES notation for [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate?
The canonical SMILES for [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate is COc1ccc(OC(=O)c2ccc(O)cc2)c2sc(-c3ccc(C#N)cc3)nc12.
What is the InChIKey of [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate?
The InChIKey is ZCGAIHPKSRDFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4S/c1-27-17-10-11-18(28-22(26)15-6-8-16(25)9-7-15)20-19(17)24-21(29-20)14-4-2-13(12-23)3-5-14/h2-11,25H,1H3.
What are the key properties of [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate?
[2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate has a molecular weight of 402.43 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-4-methoxy-1,3-benzothiazol-7-yl] 4-hydroxybenzoate is sourced from PubChem (CID 145123381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).